 | David Hernández-Castillo University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria david.hernandez.castillo@univie.ac.at +43 1 4277 52759 |
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On the Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes (submitted), (2022) 9. R. González-Alemán, D. Platero-Rochart, D. Hernández-Castillo, E. W. Hernández-Rodríguez, J. Caballero, F. Leclerc, L. Montero-Cabrera BitQT: A Graph-Based Approach to the Quality Threshold Clustering of Molecular Dynamics J. Bioinform., (accepted), (2021), DOI: 10.1093/bioinformatics/btab595 8. S. Amthor, D. Hernández-Castillo, B. Maryasin, P. Seeber, A. K. Mengele, S. Gräfe, L. González, S. Rau Strong Ligand Stabilization Based on π–Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalyst Chem. Eur. J. 27, 16871-16878, (2021), DOI: 10.1002/chem.202102905 Cover Image: Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst Chem. Sci. 12, 12918-12927, (2021), DOI: 10.1039/D1SC03239A G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González, Cover Image: Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning J. Org. Chem. 2020, 85, 2, 2426-2437, (2020), DOI: 10.1021/acs.joc.9b03121 5. R. González-Alemán*, D. Hernández-Castillo, A. Rodríguez-Serradet, J. Caballero, E. W. Hernández-Rodríguez, L. Montero-Cabrera BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations J. Chem. Inf. Model. 2020, 60, 2, 444-448, (2019), DOI: 10.1021/acs.jcim.9b00828 4. R. González-Alemán*, D. Hernández-Castillo, J. Caballero*, L. A. Montero-Cabrera Quality Threshold Clustering of Molecular Dynamics: A Word of Caution J. Chem. Inf. Model. 2020, 60, 2, 467-472, (2019), DOI: 10.1021/acs.jcim.9b00558 3. L. Almagro, D. Hernández-Castillo, O. Ortiz, D. Alonso, A. Ruiz, J. Coro, M. Ángeles Herranz, D. Molero, R. Martínez-Álvarez, M. Suárez, N. Martín Steroid-Fullerene Hybrids from Epiandrosterone: Synthesis, Characterization and Theoretical Study Eur. J. Org. Chem. 2018, 4512-4522, (2018), DOI: 10.1002/ejoc.201800622 2. M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, R. A. Miranda-Quintana Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study Int. J. Quantum Chem. 117, e25444, (2017), DOI: 10.1002/qua.25444 1. R. A. Miranda-Quintana, M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, P. W. Ayers, C. Morell Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study J. Mol. Model. 23, 236, (2017), DOI: 10.1007/s00894-017-3382-0 |